4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol

C30H40N2O — CID 59364779

IUPAC4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol
SMILESCCc1cc(Cc2cc(CC)c(NC(CC)c3ccc(O)cc3)c(CC)c2)cc(CC)c1N
InChIInChI=1S/C30H40N2O/c1-6-22-16-20(17-23(7-2)29(22)31)15-21-18-24(8-3)30(25(9-4)19-21)32-28(10-5)26-11-13-27(33)14-12-26/h11-14,16-19,28,32-33H,6-10,15,31H2,1-5H3
InChIKeyKLTMXSYRLJOCKP-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.38
Rot. Bonds10

About 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol

4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol (PubChem CID 59364779) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol.

Molecular Properties

Compound Name4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol
PubChem CID59364779
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol
SMILESCCc1cc(Cc2cc(CC)c(NC(CC)c3ccc(O)cc3)c(CC)c2)cc(CC)c1N
InChIInChI=1S/C30H40N2O/c1-6-22-16-20(17-23(7-2)29(22)31)15-21-18-24(8-3)30(25(9-4)19-21)32-28(10-5)26-11-13-27(33)14-12-26/h11-14,16-19,28,32-33H,6-10,15,31H2,1-5H3
InChIKeyKLTMXSYRLJOCKP-UHFFFAOYSA-N
XLogP7.38
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol?
The IUPAC name of 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol (CID 59364779) is 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol.
What is the SMILES notation for 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol?
The canonical SMILES for 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol is CCc1cc(Cc2cc(CC)c(NC(CC)c3ccc(O)cc3)c(CC)c2)cc(CC)c1N.
What is the InChIKey of 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol?
The InChIKey is KLTMXSYRLJOCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O/c1-6-22-16-20(17-23(7-2)29(22)31)15-21-18-24(8-3)30(25(9-4)19-21)32-28(10-5)26-11-13-27(33)14-12-26/h11-14,16-19,28,32-33H,6-10,15,31H2,1-5H3.
What are the key properties of 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol?
4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol has a molecular weight of 444.66 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]propyl]phenol is sourced from PubChem (CID 59364779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).